2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid

C37H31F3N2O5 — CID 122633918

IUPAC2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1Cc1ccc(COc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C37H31F3N2O5/c1-23(2)32-20-34(42-35(43)25-12-15-30(16-13-25)47-29-8-4-3-5-9-29)33(36(44)45)18-26(32)17-24-11-14-28(41-21-24)22-46-31-10-6-7-27(19-31)37(38,39)40/h3-16,18-21,23H,17,22H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyYSRYCGXANYWVNZ-UHFFFAOYSA-N
MW640.66 g/mol
LogP9.14
Rot. Bonds11

About 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid

2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid (PubChem CID 122633918) has the molecular formula C37H31F3N2O5 and a molecular weight of 640.66 g/mol. Its IUPAC name is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid
PubChem CID122633918
Molecular FormulaC37H31F3N2O5
Molecular Weight640.66 g/mol
Exact Mass640.22
IUPAC Name2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1Cc1ccc(COc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C37H31F3N2O5/c1-23(2)32-20-34(42-35(43)25-12-15-30(16-13-25)47-29-8-4-3-5-9-29)33(36(44)45)18-26(32)17-24-11-14-28(41-21-24)22-46-31-10-6-7-27(19-31)37(38,39)40/h3-16,18-21,23H,17,22H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyYSRYCGXANYWVNZ-UHFFFAOYSA-N
XLogP9.14
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.66
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid
CID 122634021
N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide
CID 145175045
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid
CID 122634065
2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122641984
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid
CID 122634047
2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122641910
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854
3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117219656
5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 71150981
2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 90687999
6-[(3-fluorophenoxy)methyl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-carboxamide
CID 58533769
N-[3-(phenoxymethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 91610384

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid?
The IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid (CID 122633918) is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid.
What is the SMILES notation for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid?
The canonical SMILES for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid is CC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1Cc1ccc(COc2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid?
The InChIKey is YSRYCGXANYWVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N2O5/c1-23(2)32-20-34(42-35(43)25-12-15-30(16-13-25)47-29-8-4-3-5-9-29)33(36(44)45)18-26(32)17-24-11-14-28(41-21-24)22-46-31-10-6-7-27(19-31)37(38,39)40/h3-16,18-21,23H,17,22H2,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid?
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid has a molecular weight of 640.66 g/mol, XLogP of 9.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid is sourced from PubChem (CID 122633918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).